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AURORAFEINCHEMIE-ZINC00057208

 MMsINC code: MMs00445653
Type: Ionized
Formula: C15H26NO3+
SMILES:   O(C)c1ccc(OC)cc1C(O)C([NH2+]C(C)(C)C)C
InChI:   InChI=1/C15H25NO3/c1-10(16-15(2,3)4)14(17)12-9-11(18-5)7-8-13(12)19-6/h7-10,14,16-17H,1-6H3/p+1/t10-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -2.30805  SlogP: 1.5831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103964  Sterimol/B1: 2.31389  Sterimol/B2: 3.19156  Sterimol/B3: 5.3838
  Sterimol/B4: 6.71416  Sterimol/L: 14.8409 
 
 Surface and Volume Properties
  Accessible surface: 524.269  Positive charged surface: 413.469  Negative charged surface: 110.8  Volume: 289.125
  Hydrophobic surface: 414.567  Hydrophilic surface: 109.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00445652
AURORAFEINCHEMIE-ZINC00057208